2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine

C12H16F3NO3S — CID 81189605

IUPAC2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
SMILESCC(C)(N)CS(=O)(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-11(2,16)8-20(17,18)7-9-3-5-10(6-4-9)19-12(13,14)15/h3-6H,7-8,16H2,1-2H3
InChIKeyXMVUHQTZFAJHNU-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.24
Rot. Bonds5

About 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine

2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine (PubChem CID 81189605) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
PubChem CID81189605
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine
SMILESCC(C)(N)CS(=O)(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-11(2,16)8-20(17,18)7-9-3-5-10(6-4-9)19-12(13,14)15/h3-6H,7-8,16H2,1-2H3
InChIKeyXMVUHQTZFAJHNU-UHFFFAOYSA-N
XLogP2.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 91020906
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
CID 6975397
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-[4-(sulfamoylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60541692
N-pyrimidin-2-yl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 86807415
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine (CID 81189605) is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine is CC(C)(N)CS(=O)(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine?
The InChIKey is XMVUHQTZFAJHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-11(2,16)8-20(17,18)7-9-3-5-10(6-4-9)19-12(13,14)15/h3-6H,7-8,16H2,1-2H3.
What are the key properties of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine?
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine has a molecular weight of 311.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]propan-2-amine is sourced from PubChem (CID 81189605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).